MMsINC Database Search


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MMsINC code: MMs00105677

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(CCn1c2c(nc1N)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C16H17N3O2/c1-20-12-6-8-13(9-7-12)21-11-10-19-15-5-3-2-4-14(15)18-16(19)17/h2-9H,10-11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3689 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.91631	SlogP: 2.9725	Reactive groups: 0

Topological Properties
Globularity: 0.106254	Sterimol/B1: 2.46263	Sterimol/B2: 2.94392	Sterimol/B3: 5.19426
Sterimol/B4: 6.24308	Sterimol/L: 15.9773

Surface and Volume Properties
Accessible surface: 541.287	Positive charged surface: 360.625	Negative charged surface: 180.662	Volume: 277.75
Hydrophobic surface: 428.547	Hydrophilic surface: 112.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.